Detailed information for compound 589932

Basic information

Technical information
  • TDR Targets ID: 589932
  • Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(1 H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-o xo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azab icyclo[4.2.0]oct-2-ene-2-carboxylic acid chlo ride
  • MW: 577.036 | Formula: C22H21ClN8O5S2
  • H donors: 4 H acceptors: 6 LogP: 1.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1[C@@H](NC(=O)C(=NOCc2cnc[nH]2)c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)O.[Cl-]
  • InChi: 1S/C22H20N8O5S2.ClH/c23-22-26-14(10-37-22)15(28-35-8-13-6-24-11-25-13)18(31)27-16-19(32)30-17(21(33)34)12(9-36-20(16)30)7-29-4-2-1-3-5-29;/h1-6,10-11,16,20H,7-9H2,(H4-,23,24,25,26,27,31,33,34);1H/b28-15-;/t16-,20-;/m1./s1
  • InChiKey: TWWPEDVUDACLOH-NZGAOPNBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(1H-imidazol-5-ylmethoxyimino)-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
  • (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)ethanoyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
  • (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(1H-imidazol-5-ylmethyloximino)acetyl]amino]-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
  • (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-imidazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
  • DN 9550
  • (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3H-imidazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
  • (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(3H-imidazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
  • (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(3H-imidazol-4-ylmethoxyimino)-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
  • (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(3H-imidazol-4-ylmethoxyimino)acetyl]amino]-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
  • (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3H-imidazol-4-ylmethoxyimino)ethanoyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
  • 96902-44-2
  • 7-(2-(2-Aminothiazol-4-yl)-2-(1H-imidazol-4-yl)methoxyiminoacetamido)-3-((1-pyridinio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate hcl
  • DN-9550
  • Pyridinium, 1-((7-(((2-amino-4-thiazolyl)((1H-imidazol-4-ylmethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, hydroxide, inner salt, monohydrochloride, (6R-(6alpha,7beta(Z)))-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glutaminase 2 0.0266 0.7205 1
Mycobacterium leprae Probable lipase LipE 0.0037 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0867 0.1385
Schistosoma mansoni tar DNA-binding protein 0.0201 0.5159 0.5159
Schistosoma mansoni hypothetical protein 0.0355 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0867 1
Schistosoma mansoni tar DNA-binding protein 0.0201 0.5159 0.5159
Echinococcus granulosus tar DNA binding protein 0.0201 0.5159 0.5159
Trichomonas vaginalis set domain proteins, putative 0.0232 0.6135 0.8516
Echinococcus multilocularis geminin 0.0355 1 1
Onchocerca volvulus 0.0232 0.6135 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0867 0.0867
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0201 0.5159 0.716
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Mycobacterium ulcerans glutaminase 0.0266 0.7205 1
Brugia malayi TAR-binding protein 0.0201 0.5159 0.716
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0867 0.1204
Brugia malayi RNA binding protein 0.0201 0.5159 0.716
Schistosoma mansoni tar DNA-binding protein 0.0201 0.5159 0.5159
Schistosoma mansoni tar DNA-binding protein 0.0201 0.5159 0.5159
Loa Loa (eye worm) TAR-binding protein 0.0201 0.5159 0.716
Schistosoma mansoni glutaminase 0.0266 0.7205 0.7205
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0867 1
Loa Loa (eye worm) glutaminase 0.0266 0.7205 1
Echinococcus multilocularis tar DNA binding protein 0.0201 0.5159 0.5159
Mycobacterium leprae conserved hypothetical protein 0.0037 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0867 0.1204
Trypanosoma brucei hypothetical protein, conserved 0.0037 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0201 0.5159 0.716
Schistosoma mansoni hypothetical protein 0.0355 1 1
Brugia malayi glutaminase DH11.1 0.0266 0.7205 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0867 0.1204
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.6264 1
Brugia malayi Pre-SET motif family protein 0.0204 0.5249 0.7286
Brugia malayi RNA recognition motif domain containing protein 0.0201 0.5159 0.716
Trichomonas vaginalis glutaminase, putative 0.0266 0.7205 1
Schistosoma mansoni tar DNA-binding protein 0.0201 0.5159 0.5159
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0867 0.0867
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.5249 0.7286
Plasmodium vivax hypothetical protein, conserved 0.0037 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0867 0.0867
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0867 0.0867

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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